Geometry & MOs

Info

ID:	164282
PubChem CID:	74382707
Reduced:	ClO3N6C30H33 (1)
Stoich.:	AB3C6D30E33 (1)
Weight, g/mol:	346.068447
ΔH_f, kcal/mol:	-30.87
Dipole, Da:	1.13
IP(EA), eV:	-8.32(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chloro-2,6-difluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CC1C2=CN=C(N=C2)C3=CC=C(C=C3)N4CCN(CC4)C(=O)CN5CCC(C5)C(=O)NC6=CC(=C(C=C6)O)Cl

DOS

IR

Vibrations